CID 478616

(5s)-4-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-ol

Structural Information

Molecular Formula
C21H35ClO
SMILES
CC12CCCC([C@@H]1CCC3C2CCC4(C3CCC4O)C)CCCl
InChI
InChI=1S/C21H35ClO/c1-20-11-3-4-14(10-13-22)16(20)6-5-15-17-7-8-19(23)21(17,2)12-9-18(15)20/h14-19,23H,3-13H2,1-2H3/t14?,15?,16-,17?,18?,19?,20?,21?/m0/s1
InChIKey
ZRVNZLLHIYFYGM-VOOGUAHTSA-N
Compound name
(5S)-4-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.23764 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.24492 188.1
[M+Na]+ 361.22686 192.4
[M-H]- 337.23036 190.2
[M+NH4]+ 356.27146 210.5
[M+K]+ 377.20080 184.3
[M+H-H2O]+ 321.23490 182.2
[M+HCOO]- 383.23584 190.8
[M+CH3COO]- 397.25149 195.5
[M+Na-2H]- 359.21231 185.8
[M]+ 338.23709 180.9
[M]- 338.23819 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.